Efficient Treatment of Local Meta-generalized Gradient Density Functionals via Auxiliary Density Expansion: The Density Fitting J + X Approximation
نویسندگان
چکیده
منابع مشابه
Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals.
Meta-generalized gradient approximation (meta-GGA) exchange-correlation density functionals depend on the Kohn-Sham (KS) orbitals through the kinetic energy density. The KS orbitals in turn depend functionally on the electron density. However, the functional dependence of the KS orbitals is indirect, i.e., not given by an explicit expression, and the computation of analytic functional derivativ...
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The generalized gradient approximation (GGA) corrects many of the shortcomings of the local spin-density (LSD) approximation. The accuracy of GGA for ground-state properties of molecules is comparable to or better than the accuracy of conventional quantum chemical methods such as second-order Møller-Plesset perturbation theory. By studying various decompositions of the exchange-correlation ener...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2018
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.7b01083